(4-bromo-3-methylphenyl)methyl methanesulfonate

C9H11BrO3S — CID 57476519

IUPAC(4-bromo-3-methylphenyl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)ccc1Br
InChIInChI=1S/C9H11BrO3S/c1-7-5-8(3-4-9(7)10)6-13-14(2,11)12/h3-5H,6H2,1-2H3
InChIKeyUREHNNGWPNYPIU-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.23
Rot. Bonds3

About (4-bromo-3-methylphenyl)methyl methanesulfonate

(4-bromo-3-methylphenyl)methyl methanesulfonate (PubChem CID 57476519) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)methyl methanesulfonate
PubChem CID57476519
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name(4-bromo-3-methylphenyl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)ccc1Br
InChIInChI=1S/C9H11BrO3S/c1-7-5-8(3-4-9(7)10)6-13-14(2,11)12/h3-5H,6H2,1-2H3
InChIKeyUREHNNGWPNYPIU-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)methyl methanesulfonate?
The IUPAC name of (4-bromo-3-methylphenyl)methyl methanesulfonate (CID 57476519) is (4-bromo-3-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (4-bromo-3-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (4-bromo-3-methylphenyl)methyl methanesulfonate is Cc1cc(COS(C)(=O)=O)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)methyl methanesulfonate?
The InChIKey is UREHNNGWPNYPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-7-5-8(3-4-9(7)10)6-13-14(2,11)12/h3-5H,6H2,1-2H3.
What are the key properties of (4-bromo-3-methylphenyl)methyl methanesulfonate?
(4-bromo-3-methylphenyl)methyl methanesulfonate has a molecular weight of 279.16 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 57476519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).